[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate

C22H22O4 — CID 1038866

IUPAC[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(C)(C)[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3/t18-/m0/s1
InChIKeyFEWXNYDYEILDTL-SFHVURJKSA-N
MW350.41 g/mol
LogP4.83
Rot. Bonds4

About [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate

[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate (PubChem CID 1038866) has the molecular formula C22H22O4 and a molecular weight of 350.41 g/mol. Its IUPAC name is [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate.

Molecular Properties

Compound Name[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
PubChem CID1038866
Molecular FormulaC22H22O4
Molecular Weight350.41 g/mol
Exact Mass350.15
IUPAC Name[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate
SMILESCCC1=C(OC(=O)c2ccccc2)C(C)(C)[C@H](c2ccccc2)OC1=O
InChIInChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3/t18-/m0/s1
InChIKeyFEWXNYDYEILDTL-SFHVURJKSA-N
XLogP4.83
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.41
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

bis[(2R)-3,3,5-trimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] butanedioate
CID 1043800
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
CID 1044917
4-hydroxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 134890192
(2,3,4,5-tetraethyl-5-phenylcyclopenta-1,3-dien-1-yl) benzoate
CID 59052837
4-[1-(4-chlorophenyl)-1-oxopropan-2-yl]oxy-3,3,5-trimethyl-2-phenyl-2H-pyran-6-one
CID 2941803
(3S,4R)-3-methoxy-3-methyl-4-phenyloxetan-2-one
CID 10058396
ethyl 2,3-diphenyloxirane-2-carboxylate
CID 12916722
(111C)butyl benzoate
CID 11994383
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933
(5-benzoyloxy-4-ethyl-2-methylphenyl) benzoate
CID 58788729
butyl benzoate;methane
CID 174523775
butyl benzoate;dihydrochloride
CID 141031125

Frequently Asked Questions

What is the IUPAC name of [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate?
The IUPAC name of [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate (CID 1038866) is [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate.
What is the SMILES notation for [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate?
The canonical SMILES for [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate is CCC1=C(OC(=O)c2ccccc2)C(C)(C)[C@H](c2ccccc2)OC1=O.
What is the InChIKey of [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate?
The InChIKey is FEWXNYDYEILDTL-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22O4/c1-4-17-19(26-20(23)16-13-9-6-10-14-16)22(2,3)18(25-21(17)24)15-11-7-5-8-12-15/h5-14,18H,4H2,1-3H3/t18-/m0/s1.
What are the key properties of [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate?
[(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate has a molecular weight of 350.41 g/mol, XLogP of 4.83, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-5-ethyl-3,3-dimethyl-6-oxo-2-phenyl-2H-pyran-4-yl] benzoate is sourced from PubChem (CID 1038866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).